1. Field of the Invention
The present invention is generally directed to displaying and processing data using a computer, and more particularly directed to visualizing and interactively processing chemical compounds using a computer.
2. Related Art
Currently, research to identify chemical compounds with useful properties (such as paints, finishes, plasticizers, surfactants, scents, drugs, herbicides, pesticides, veterinary products, etc.) often includes the synthesis/acquisition and analysis of large libraries of chemical compounds. More and more, combinatorial chemical libraries are being synthesized/acquired and analyzed to conduct this research.
A combinatorial chemical library is a collection of diverse chemical compounds generated by either chemical synthesis or biological synthesis by combining a number of chemical “building blocks” such as reagents. For example, a linear combinatorial chemical library such as a polypeptide library is formed by combining a set of chemical building blocks called amino acids in every possible way for a given compound length (i.e., the number of amino acids in a polypeptide compound). Millions of chemical compounds theoretically can be synthesized through such combinatorial mixing of chemical building blocks. For example, one commentator has observed that the systematic, combinatorial mixing of 100 interchangeable chemical building blocks results in the theoretical synthesis of 100 million tetrameric compounds or 10 billion pentameric compounds (Gallop et al., “Applications of Combinatorial Technologies to Drug Discovery, Background and Peptide Combinatorial Libraries,” J. Med. Chem. 37, 1233–1250 (1994)).
Advanced research in this area often involves the use of directed diversity libraries. A directed diversity library is a large collection of chemical compounds having properties/features/characteristics that match some prescribed properties. The generation, analysis, and processing of directed diversity libraries are described in U.S. Pat. Nos. 5,463,564; 5,574,656; and 5,684,711, and pending U.S. Application titled “SYSTEM, METHOD AND COMPUTER PROGRAM PRODUCT FOR IDENTIFYING CHEMICAL COMPOUNDS HAVING DESIRED PROPERTIES,” Ser. No. 10/170,628 all of which are herein incorporated by reference in their entireties.
In conducting such research, it would be very valuable to be able to compare the properties, features, and other identifying characteristics of compounds. For example, suppose that a researcher has identified a compound X that exhibits some useful properties. It would aid the researcher greatly if he could identify similar compounds, since those similar compounds might also exhibit those same useful properties.
It would also help a researcher in his work to be able to easily synthesize compounds, or retrieve compounds from a chemical inventory. Further, it would greatly aid a researcher to be able to interactively analyze and otherwise process chemical compounds.